1-isocyanato-4-methoxy-2-methylbenzene

C9H9NO2 — CID 2734905

IUPAC1-isocyanato-4-methoxy-2-methylbenzene
SMILESCOc1ccc(N=C=O)c(C)c1
InChIInChI=1S/C9H9NO2/c1-7-5-8(12-2)3-4-9(7)10-6-11/h3-5H,1-2H3
InChIKeyXGRQPTXFVDRJMY-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.97
Rot. Bonds2

About 1-isocyanato-4-methoxy-2-methylbenzene

1-isocyanato-4-methoxy-2-methylbenzene (PubChem CID 2734905) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 1-isocyanato-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-isocyanato-4-methoxy-2-methylbenzene
PubChem CID2734905
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name1-isocyanato-4-methoxy-2-methylbenzene
SMILESCOc1ccc(N=C=O)c(C)c1
InChIInChI=1S/C9H9NO2/c1-7-5-8(12-2)3-4-9(7)10-6-11/h3-5H,1-2H3
InChIKeyXGRQPTXFVDRJMY-UHFFFAOYSA-N
XLogP1.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-isocyanato-4-methoxy-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-methoxy-2-methylbenzene?
The IUPAC name of 1-isocyanato-4-methoxy-2-methylbenzene (CID 2734905) is 1-isocyanato-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-isocyanato-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-isocyanato-4-methoxy-2-methylbenzene is COc1ccc(N=C=O)c(C)c1.
What is the InChIKey of 1-isocyanato-4-methoxy-2-methylbenzene?
The InChIKey is XGRQPTXFVDRJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-7-5-8(12-2)3-4-9(7)10-6-11/h3-5H,1-2H3.
What are the key properties of 1-isocyanato-4-methoxy-2-methylbenzene?
1-isocyanato-4-methoxy-2-methylbenzene has a molecular weight of 163.18 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-methoxy-2-methylbenzene is sourced from PubChem (CID 2734905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).